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	hartrees
Energy at 0K	-2690.167798
Energy at 298.15K	-2690.178072
HF Energy	-2690.167798
Nuclear repulsion energy	231.919693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3014	36.01
2	A'	3028	3004	14.20
3	A'	2981	2957	13.58
4	A'	2969	2945	25.02
5	A'	1502	1490	3.48
6	A'	1485	1473	0.98
7	A'	1475	1463	0.70
8	A'	1401	1390	0.56
9	A'	1336	1325	2.42
10	A'	1221	1212	54.23
11	A'	1087	1078	1.51
12	A'	997	989	2.45
13	A'	879	872	9.55
14	A'	614	609	27.16
15	A'	294	291	2.51
16	A'	205	203	1.77
17	A"	3091	3066	16.51
18	A"	3035	3010	43.83
19	A"	3009	2985	0.22
20	A"	1491	1479	6.35
21	A"	1295	1284	0.01
22	A"	1218	1209	0.24
23	A"	1027	1019	1.95
24	A"	836	830	0.01
25	A"	737	731	4.03
26	A"	233	231	0.03
27	A"	113	113	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.859	0.000
C2	1.527	0.708	0.000
C3	2.237	2.083	0.000
Br4	-0.937	-0.921	0.000
H5	-0.363	1.381	0.895
H6	-0.363	1.381	-0.895
H7	1.832	0.124	0.885
H8	1.832	0.124	-0.885
H9	3.332	1.956	0.000
H10	1.970	2.677	-0.891
H11	1.970	2.677	0.891

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5345	2.5497	2.0116	1.0982	1.0982	2.1631	2.1631	3.5075	2.8243	2.8243
C2	1.5345		1.5482	2.9532	2.1975	2.1975	1.1029	1.1029	2.1945	2.2063	2.2063
C3	2.5497	1.5482		4.3699	2.8382	2.8382	2.1880	2.1880	1.1023	1.1034	1.1034
Br4	2.0116	2.9532	4.3699		2.5357	2.5357	3.0884	3.0884	5.1474	4.7099	4.7099
H5	1.0982	2.1975	2.8382	2.5357		1.7905	2.5299	3.0933	3.8452	3.2114	2.6686
H6	1.0982	2.1975	2.8382	2.5357	1.7905		3.0933	2.5299	3.8452	2.6686	3.2114
H7	2.1631	1.1029	2.1880	3.0884	2.5299	3.0933		1.7694	2.5278	3.1129	2.5566
H8	2.1631	1.1029	2.1880	3.0884	3.0933	2.5299	1.7694		2.5278	2.5566	3.1129
H9	3.5075	2.1945	1.1023	5.1474	3.8452	3.8452	2.5278	2.5278		1.7800	1.7800
H10	2.8243	2.2063	1.1034	4.7099	3.2114	2.6686	3.1129	2.5566	1.7800		1.7825
H11	2.8243	2.2063	1.1034	4.7099	2.6686	3.2114	2.5566	3.1129	1.7800	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.604	C1	C2	H7	109.109
C1	C2	H8	109.109	C2	C1	Br4	112.075
C2	C1	H5	112.108	C2	C1	H6	112.108
C2	C3	H9	110.649	C2	C3	H10	111.521
C2	C3	H11	111.521	C3	C2	H7	110.105
C3	C2	H8	110.105	Br4	C1	H5	105.455
Br4	C1	H6	105.455	H5	C1	H6	109.221
H7	C2	H8	106.674	H9	C3	H10	107.607
H9	C3	H11	107.607	H10	C3	H11	107.750

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)

using model chemistry: BLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.255
2	C	-0.211
3	C	-0.413
4	Br	-0.156
5	H	0.169
6	H	0.169
7	H	0.142
8	H	0.142
9	H	0.143
10	H	0.136
11	H	0.136

	x	y	z	Total
	1.327	1.853	0.000	2.280
CHELPG
AIM
ESP

	x	y	z
x	8.101	1.937	0.000
y	1.937	8.441	0.000
z	0.000	0.000	6.061

<r²>	213.413
(<r²>)^1/2	14.609

All results from a given calculation for CH3CH2CH2Br (n-propyl bromide)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)